(5S)-5-{[({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 626863
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(ncc(CN(C[C@H]2NC(=O)CC2)Cc2ncccc2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN(Cc1ccccn1)C[C@@H]1CCC(=O)N1)C
• InChI: InChI=1S/C19H26N6O/c1-14(2)23-19-21-9-15(10-22-19)11-25(12-16-5-3-4-8-20-16)13-17-6-7-18(26)24-17/h3-5,8-10,14,17H,6-7,11-13H2,1-2H3,(H,24,26)(H,21,22,23)/t17-/m0/s1
• InChIKey: GBBHWLFJWLYFER-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{[({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[({[2-(isopropylamino)pyrimidin-5-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one
• 别名: (5S)-5-{[{[2-(isopropylamino)pyrimidin-5-yl]methyl}(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.688258
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.09048021
• LogD (pH = 7.4): 0.79014146
• Log P: 0.81298476
• 摩尔折射率: 102.4648 cm^3
• 极化性: 38.79061 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -1.43
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 8